Molecule card · MolClass #7512
29916-56-1
29916-56-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7512
- InChIKey
- MLZSCFYEQAXCDF-UHFFFAOYSA-N
- Canonical SMILES
- [O-][N+]([O-])=C1CCCC1
- Standard InChI
- InChI=1S/C5H8NO2/c7-6(8)5-3-1-2-4-5/h1-4H2/q-1
- Stored Murcko scaffold
- [CH]1CCCC1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- Alprostadil#1945
- 55028-70-1#5365
- 2520-60-7#6533
- 55028-70-1#8245
- 1919398#13331
- ZINC01591045#23917
- 103184407#25416
- 103176817#25427
- 846669#28253
- CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(O)=O#155102
- CCCCCC1C(=O)CCC1CC(=O)O#155957
- CCCCCC1C(=O)CCC1CC(=O)OC#156004
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 114.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.884
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Ames Categorization
Dataset #6 · 29916-56-1